#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210697
loop_
_publ_author_name
'Klausmeyer, Kevin K.'
'Hung, Fernando'
_publ_section_title
;[Bis(2-methyl-1-pyridyl)phenylphosphine-κ²N,P,N']trichlorochromium(III)
 acetonitrile solvate
;
_journal_coeditor_code           LH2165
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2415
_journal_page_last               m2416
_journal_paper_doi               10.1107/S1600536806034593
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr Cl3 (C18 H17 N2 P)], C2 H3 N'
_chemical_formula_moiety         'C18 H17 Cl3 Cr N2 P, C2 H3 N'
_chemical_formula_sum            'C20 H20 Cl3 Cr N3 P'
_chemical_formula_weight         491.71
_chemical_name_systematic
;
[Bis(2-methyl-1-pyridyl)phenylphosphine-κ²N,P,N']trichlorochromium(III)
acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0206(12)
_cell_length_b                   16.1145(16)
_cell_length_c                   13.0390(14)
_cell_measurement_reflns_used    5658
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.48
_cell_volume                     2213.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX X8'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21619
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.035P)²+0.906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4230
_reflns_number_total             5487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210697
_cod_database_fobs_code          2210697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cr Cr1 0.41325(3) 0.77207(2) 0.44412(3) 0.01493(9) Uani d . 1
Cl Cl1 0.19752(5) 0.74352(4) 0.36894(5) 0.02619(14) Uani d . 1
Cl Cl2 0.40570(5) 0.90443(3) 0.37308(5) 0.02282(13) Uani d . 1
Cl Cl3 0.47528(5) 0.70814(3) 0.30821(4) 0.02016(13) Uani d . 1
P P1 0.62565(5) 0.80224(3) 0.53745(5) 0.01519(12) Uani d . 1
N N1 0.45945(17) 0.66045(11) 0.53554(14) 0.0166(4) Uani d . 1
N N2 0.38878(17) 0.82477(11) 0.58778(15) 0.0185(4) Uani d . 1
N N3 1.1039(2) 0.43484(15) 0.45648(18) 0.0378(6) Uani d . 1
C C1 0.6837(2) 0.70492(13) 0.60459(18) 0.0197(5) Uani d . 1
H H1A 0.7417 0.6796 0.5704 0.024 Uiso calc R 1
H H1B 0.7306 0.7162 0.6787 0.024 Uiso calc R 1
C C2 0.5780(2) 0.64521(13) 0.60150(17) 0.0183(5) Uani d . 1
C C3 0.3696(2) 0.60152(14) 0.52877(18) 0.0224(5) Uani d . 1
H H3 0.2883 0.6109 0.4833 0.027 Uiso calc R 1
C C4 0.3930(2) 0.52845(15) 0.5861(2) 0.0278(6) Uani d . 1
H H4 0.3289 0.4894 0.5788 0.033 Uiso calc R 1
C C5 0.5126(3) 0.51414(15) 0.6543(2) 0.0279(6) Uani d . 1
H H5 0.5303 0.4655 0.6944 0.033 Uiso calc R 1
C C6 0.6059(2) 0.57316(14) 0.66229(19) 0.0245(5) Uani d . 1
H H6 0.6872 0.5646 0.7082 0.029 Uiso calc R 1
C C7 0.6085(2) 0.87703(14) 0.63667(18) 0.0202(5) Uani d . 1
H H7A 0.6773 0.8700 0.7024 0.024 Uiso calc R 1
H H7B 0.6136 0.9328 0.6103 0.024 Uiso calc R 1
C C8 0.4837(2) 0.86573(13) 0.65954(18) 0.0185(5) Uani d . 1
C C9 0.2758(2) 0.81771(15) 0.60906(19) 0.0236(5) Uani d . 1
H H9 0.2101 0.7896 0.5602 0.028 Uiso calc R 1
C C10 0.2542(2) 0.85037(15) 0.6999(2) 0.0281(6) Uani d . 1
H H10 0.1755 0.8442 0.7118 0.034 Uiso calc R 1
C C11 0.3511(2) 0.89243(15) 0.77296(19) 0.0273(6) Uani d . 1
H H11 0.3388 0.9151 0.8348 0.033 Uiso calc R 1
C C12 0.4662(2) 0.90012(14) 0.75230(18) 0.0235(5) Uani d . 1
H H12 0.5324 0.9284 0.8004 0.028 Uiso calc R 1
C C13 0.7447(2) 0.84172(14) 0.48005(18) 0.0184(5) Uani d . 1
C C14 0.8097(2) 0.78666(16) 0.4328(2) 0.0262(5) Uani d . 1
H H14 0.7921 0.7302 0.4320 0.031 Uiso calc R 1
C C15 0.9002(2) 0.81526(17) 0.3870(2) 0.0328(6) Uani d . 1
H H15 0.9435 0.7780 0.3559 0.039 Uiso calc R 1
C C16 0.9262(2) 0.89906(18) 0.3873(2) 0.0354(6) Uani d . 1
H H16 0.9885 0.9182 0.3581 0.042 Uiso calc R 1
C C17 0.8596(2) 0.95451(17) 0.4312(2) 0.0321(6) Uani d . 1
H H17 0.8757 1.0111 0.4297 0.039 Uiso calc R 1
C C18 0.7685(2) 0.92631(15) 0.47742(19) 0.0257(5) Uani d . 1
H H18 0.7237 0.9639 0.5065 0.031 Uiso calc R 1
C C19 1.0144(2) 0.40999(15) 0.3965(2) 0.0259(5) Uani d . 1
C C20 0.9009(3) 0.37760(18) 0.3186(2) 0.0371(6) Uani d . 1
H H20A 0.9197 0.3249 0.2926 0.056 Uiso calc R 1
H H20B 0.8734 0.4157 0.2597 0.056 Uiso calc R 1
H H20C 0.8348 0.3709 0.3522 0.056 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Cr1 N2 85.21(7) y
N1 Cr1 Cl2 166.73(5) y
N2 Cr1 Cl2 89.18(5) y
N1 Cr1 Cl3 88.68(5) y
N2 Cr1 Cl3 169.74(5) y
Cl2 Cr1 Cl3 95.01(2) y
N1 Cr1 Cl1 96.59(5) y
N2 Cr1 Cl1 94.07(5) y
Cl2 Cr1 Cl1 95.79(2) y
Cl3 Cr1 Cl1 94.81(2) y
N1 Cr1 P1 81.22(5) y
N2 Cr1 P1 80.06(5) y
Cl2 Cr1 P1 85.98(2) y
Cl3 Cr1 P1 90.87(2) y
Cl1 Cr1 P1 173.86(3) y
C13 P1 C1 107.90(10) ?
C13 P1 C7 107.53(10) ?
C1 P1 C7 108.94(11) ?
C13 P1 Cr1 126.34(8) y
C1 P1 Cr1 103.12(7) y
C7 P1 Cr1 102.11(8) y
C3 N1 C2 117.55(19) ?
C3 N1 Cr1 120.25(15) ?
C2 N1 Cr1 122.20(14) ?
C8 N2 C9 117.97(19) ?
C8 N2 Cr1 121.80(14) ?
C9 N2 Cr1 120.23(16) ?
C2 C1 P1 112.26(15) ?
C2 C1 H1A 109.2 ?
P1 C1 H1A 109.2 ?
C2 C1 H1B 109.2 ?
P1 C1 H1B 109.2 ?
H1A C1 H1B 107.9 ?
N1 C2 C6 121.6(2) ?
N1 C2 C1 119.67(19) ?
C6 C2 C1 118.7(2) ?
N1 C3 C4 123.1(2) ?
N1 C3 H3 118.4 ?
C4 C3 H3 118.4 ?
C5 C4 C3 119.0(2) ?
C5 C4 H4 120.5 ?
C3 C4 H4 120.5 ?
C4 C5 C6 118.9(2) ?
C4 C5 H5 120.5 ?
C6 C5 H5 120.5 ?
C5 C6 C2 119.8(2) ?
C5 C6 H6 120.1 ?
C2 C6 H6 120.1 ?
C8 C7 P1 110.70(15) ?
C8 C7 H7A 109.5 ?
P1 C7 H7A 109.5 ?
C8 C7 H7B 109.5 ?
P1 C7 H7B 109.5 ?
H7A C7 H7B 108.1 ?
N2 C8 C12 121.1(2) ?
N2 C8 C7 119.30(19) ?
C12 C8 C7 119.5(2) ?
N2 C9 C10 122.9(2) ?
N2 C9 H9 118.5 ?
C10 C9 H9 118.5 ?
C9 C10 C11 119.1(2) ?
C9 C10 H10 120.5 ?
C11 C10 H10 120.5 ?
C12 C11 C10 118.6(2) ?
C12 C11 H11 120.7 ?
C10 C11 H11 120.7 ?
C11 C12 C8 120.3(2) ?
C11 C12 H12 119.9 ?
C8 C12 H12 119.9 ?
C18 C13 C14 119.3(2) ?
C18 C13 P1 121.36(17) ?
C14 C13 P1 119.30(17) ?
C15 C14 C13 120.6(2) ?
C15 C14 H14 119.7 ?
C13 C14 H14 119.7 ?
C16 C15 C14 120.0(2) ?
C16 C15 H15 120.0 ?
C14 C15 H15 120.0 ?
C15 C16 C17 119.9(2) ?
C15 C16 H16 120.1 ?
C17 C16 H16 120.1 ?
C16 C17 C18 120.5(2) ?
C16 C17 H17 119.8 ?
C18 C17 H17 119.8 ?
C17 C18 C13 119.8(2) ?
C17 C18 H18 120.1 ?
C13 C18 H18 120.1 ?
N3 C19 C20 179.1(3) ?
C19 C20 H20A 109.5 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C19 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N1 2.1352(18) y
Cr1 N2 2.1447(18) y
Cr1 Cl2 2.3171(7) y
Cr1 Cl3 2.3197(6) y
Cr1 Cl1 2.3358(7) y
Cr1 P1 2.3502(7) y
P1 C13 1.807(2) ?
P1 C1 1.818(2) ?
P1 C7 1.818(2) ?
N1 C3 1.356(3) ?
N1 C2 1.359(3) ?
N2 C8 1.353(3) ?
N2 C9 1.357(3) ?
N3 C19 1.137(3) ?
C1 C2 1.503(3) ?
C1 H1A 0.9700 ?
C1 H1B 0.9700 ?
C2 C6 1.388(3) ?
C3 C4 1.378(3) ?
C3 H3 0.9300 ?
C4 C5 1.376(4) ?
C4 H4 0.9300 ?
C5 C6 1.382(3) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C8 1.501(3) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 C12 1.395(3) ?
C9 C10 1.379(3) ?
C9 H9 0.9300 ?
C10 C11 1.382(4) ?
C10 H10 0.9300 ?
C11 C12 1.378(3) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 C18 1.390(3) ?
C13 C14 1.392(3) ?
C14 C15 1.383(3) ?
C14 H14 0.9300 ?
C15 C16 1.380(4) ?
C15 H15 0.9300 ?
C16 C17 1.383(4) ?
C16 H16 0.9300 ?
C17 C18 1.390(3) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
C19 C20 1.457(4) ?
C20 H20A 0.9600 ?
C20 H20B 0.9600 ?
C20 H20C 0.9600 ?
